Bug 1662149

Summary: Please, update quantum-espresso to version 6.3
Product: [Fedora] Fedora Reporter: Henrique C. S. Junior <henriquecsj>
Component: quantum-espressoAssignee: marcindulak <Marcin.Dulak>
Status: CLOSED ERRATA QA Contact: Fedora Extras Quality Assurance <extras-qa>
Severity: low Docs Contact:
Priority: unspecified    
Version: 29CC: Marcin.Dulak
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Hardware: All   
OS: Linux   
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Fixed In Version: quantum-espresso-6.4.1-1.fc29 Doc Type: If docs needed, set a value
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Last Closed: 2019-06-05 02:01:17 UTC Type: Bug
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oVirt Team: --- RHEL 7.3 requirements from Atomic Host:
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Description Henrique C. S. Junior 2018-12-26 12:57:44 UTC
Please, if possible, update our QE version. The current one (5.4) available on Fedora was released more than 2 years ago. The current release is v6.3 and brings several improvements.

Comment 1 Henrique C. S. Junior 2019-05-05 11:46:19 UTC
Hello, Marcin, we have now the 6.4 released.
Looking at the 5.4 .spec file it seems that the packaging is very hard for this software... Can't a COPR repo make things less bureaucratic?

Comment 2 marcindulak 2019-05-06 20:31:11 UTC
There is not much bureaucracy - we would just need a new spec that works on all supported Fedora and EPEL versions and architectures. Testing all that is a several hours effort. It's probably better to invest time and prepare a Dockerfile that does just `apt-get install quantum-espresso` and rely on the DebiChem effort mentioned at https://www.quantum-espresso.org/download:

cat <<EOF > Dockerfile
FROM debian:sid-slim

# Find the version with: apt-cache policy quantum-espresso
RUN apt-get update&& apt-get install -y --no-install-recommends quantum-espresso=6.3-4 quantum-espresso-data && rm -rf /var/lib/apt/lists/*

CMD ["/bin/bash"]
EOF

sudo dnf install -y docker
sudo systemctl start docker
sudo systemctl enable docker

sudo docker build -t quantum-espresso:6.3-4 .
sudo docker images
mkdir storage
wget https://raw.githubusercontent.com/QEF/q-e/master/test-suite/pw_dft/dft1.in -P storage/
sudo docker run -it -v $(pwd)/storage:/mnt --name quantum-espresso_6.3-4 quantum-espresso:6.3-4

mpiexec --allow-run-as-root -np 2 pw.x < /mnt/dft1.in > /mnt/dft1.out
exit

cat storage/dft1.out
sudo docker rm quantum-espresso_6.3-4

Comment 3 Fedora Update System 2019-05-20 00:04:17 UTC
quantum-espresso-6.4.1-1.fc29 has been submitted as an update to Fedora 29. https://bodhi.fedoraproject.org/updates/FEDORA-2019-935b810f68

Comment 4 Fedora Update System 2019-05-21 04:53:21 UTC
quantum-espresso-6.4.1-1.fc29 has been pushed to the Fedora 29 testing repository. If problems still persist, please make note of it in this bug report.
See https://fedoraproject.org/wiki/QA:Updates_Testing for
instructions on how to install test updates.
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2019-935b810f68

Comment 5 Fedora Update System 2019-06-05 02:01:17 UTC
quantum-espresso-6.4.1-1.fc29 has been pushed to the Fedora 29 stable repository. If problems still persist, please make note of it in this bug report.